Lambertianin D
PubChem CID: 44460483
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| Compound Synonyms | Lambertianin D |
|---|---|
| Topological Polar Surface Area | 1740.0 |
| Hydrogen Bond Donor Count | 57.0 |
| Heavy Atom Count | 268.0 |
| Description | Lambertianin d is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Lambertianin d can be found in red raspberry, which makes lambertianin d a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 9740.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [36-[5-[[36-[5-[[36-[5-[(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl)oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | 8.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C164H106O104 |
| Inchi Key | WZQCGDLPTFKQNG-UHFFFAOYSA-N |
| Rotatable Bond Count | 18.0 |
| Synonyms | Gallagate |
| Compound Name | Lambertianin D |
| Kingdom | Organic compounds |
| Exact Mass | 3739.3 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 3738.3 |
| Hydrogen Bond Acceptor Count | 104.0 |
| Molecular Weight | 3740.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2 |
| Smiles | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C9C7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C4=C2C(=O)OC2C(COC(=O)C5=CC(=C(C(=C54)O)O)O)OC(C4C2OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O4)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C4=C2C(=O)OC2C(COC(=O)C5=CC(=C(C(=C54)O)O)O)OC(C4C2OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O4)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all